N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

C11H6ClF4N3O2S3 — CID 135153340

IUPACN-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)c(Cl)c1)C(F)F
InChIInChI=1S/C11H6ClF4N3O2S3/c12-5-3-4(24(20,21)11(15)16)1-2-6(5)17-10(22)8-7(9(13)14)18-19-23-8/h1-3,9,11H,(H,17,22)
InChIKeyOQPZNWKKPQGWSK-UHFFFAOYSA-N
MW419.83 g/mol
LogP3.91
Rot. Bonds5

About N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153340) has the molecular formula C11H6ClF4N3O2S3 and a molecular weight of 419.83 g/mol. Its IUPAC name is N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153340
Molecular FormulaC11H6ClF4N3O2S3
Molecular Weight419.83 g/mol
Exact Mass418.92
IUPAC NameN-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)c(Cl)c1)C(F)F
InChIInChI=1S/C11H6ClF4N3O2S3/c12-5-3-4(24(20,21)11(15)16)1-2-6(5)17-10(22)8-7(9(13)14)18-19-23-8/h1-3,9,11H,(H,17,22)
InChIKeyOQPZNWKKPQGWSK-UHFFFAOYSA-N
XLogP3.91
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153340) is N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is O=S(=O)(c1ccc(NC(=S)c2snnc2C(F)F)c(Cl)c1)C(F)F.
What is the InChIKey of N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is OQPZNWKKPQGWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4N3O2S3/c12-5-3-4(24(20,21)11(15)16)1-2-6(5)17-10(22)8-7(9(13)14)18-19-23-8/h1-3,9,11H,(H,17,22).
What are the key properties of N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 419.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(difluoromethylsulfonyl)phenyl]-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).